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Author: Gianluca Levi
Publisher: Springer Nature
ISBN: 3030286118
Category : Science
Languages : en
Pages : 226
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Book Description
This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.
Author: Gianluca Levi
Publisher: Springer Nature
ISBN: 3030286118
Category : Science
Languages : en
Pages : 226
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Book Description
This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.
Author: Gianluca Levi
Publisher:
ISBN: 9783030286125
Category : Chemistry
Languages : en
Pages : 208
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Book Description
This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.
Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: Jörg Grunenberg
Publisher: John Wiley & Sons
ISBN: 3527643621
Category : Science
Languages : en
Pages : 421
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Book Description
Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Author: Judith A.K. Howard
Publisher: Springer
ISBN: 9401785503
Category : Science
Languages : en
Pages : 292
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Book Description
This work focuses on complementary crystallographic and spectroscopic areas of dynamic structural science, from papers presented at the 46th NATO sponsored course in Erice, Sicily 2013. These papers cover a range of material from background concepts to more advanced material and represent a fully inter-disciplinary collection of the latest ideas and results within the field. They will appeal to practising or novice crystallographers, both chemical and biological, who wish to learn more about modern spectroscopic methods and convergent advances and hence vice versa for experimental and computational spectroscopists. The chapters refer to the latest techniques, software and results and each chapter is fully referenced. The volume provides an excellent starting point for new comers in the emerging, multi-disciplinary area of time resolved science.
Author: Ralf Zimmermann
Publisher: John Wiley & Sons
ISBN: 3527682228
Category : Science
Languages : en
Pages : 448
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Book Description
Provides comprehensive coverage of laser-induced ionization processes for mass spectrometry analysis Drawing on the expertise of the leading academic and industrial research groups involved in the development of photoionization methods for mass spectrometry, this reference for analytical scientists covers both the theory and current applications of photo-induced ionization processes. It places widely used techniques such as MALDI side by side with more specialist approaches such as REMPI and RIMS, and discusses leading edge developments in ultrashort laser pulse desorption, to give readers a complete picture of the state of the technology. Photoionization and Photo-Induced Processes in Mass Spectrometry: Fundamentals and Applications starts with a complete overview of the fundamentals of the technique, covering the basics of the gas phase ionization as well as those of laser desorption and ablation, pulse photoionization, and single particle ionization. Numerous application examples from different analytical fields are described that showcase the power and the wide scope of photo ionization in mass spectrometry. The first general reference book on photoionization techniques for mass spectrometry Examines technologies and applications of gas phase resonance-enhanced multiphoton ionization mass spectrometry (REMPI-MS) and gas phase resonance ionization mass spectrometry (RIMS) Provides complete coverage of popular techniques like MALDI Discusses the current and potential applications of each technology, focusing on process and environmental analysis Photoionization and Photo-Induced Processes in Mass Spectrometry: Fundamentals and Applications is an excellent book for spectroscopists, analytical chemists, photochemists, physical chemists, and laser specialists.
Author: Paul Corkum
Publisher: Springer Science & Business Media
ISBN: 3540687793
Category : Science
Languages : en
Pages : 853
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Book Description
This volume is a collection of papers presented at the Fifteenth International Conference on Ultrafast Phenomena held at the Asilomar Conference Grounds, Pacifc Grove, CA, USA, from July 31 – August 4, 2006. The Ultrafast P- nomena conferences are held every two years and provide a forum for disc- sion of the latest results in ultrafast optics and their applications in science and engineering. These meetings bring together researchers spanning several felds of science and engineering to discuss and debate the latest advances in ult- fast science. This unique forum provides a conduit for the greater dissemi- tion of the latest advances using ultrashort coherent pulses of light. More than 280 papers were presented. Signifcant progress in creating ever shorter pulses of light was reported in the attosecond range, with new applications in high harmonic generation and frequency comb metrology. Multidimensional sp- troscopy is rapidly evolving to provide new insights into quantum coherence and interactions in complex systems. Improvements in time resolved electron and x-ray diffraction provide better atomic scale perspectives on structural dynamics. These examples are but a small subset of the collected works ga- ered in this volume, which provides a valuable synopsis of the recent advances and impact of ultrafast technology in illuminating fundamental processes in physics, chemistry, and biology. There were 323 attendees at the meeting, more than one third of which were graduate and postdoctoral students. Increased s- dent attendance energized the proceedings.
Author: Toshiki Asao
Publisher: BoD – Books on Demand
ISBN: 9535132415
Category : Science
Languages : en
Pages : 296
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Book Description
Amino Acid - New Insights and Roles in Plant and Animal provides useful information on new aspects of amino acid structure, synthesis reactions, dietary application in animals, and metabolism in plants. Section 1 includes chapters that describe the therapeutic uses, antiallergic effects, new aspects in the D-amino acid structure, historical background of desmosines, and stereoselective synthesis of ?-aminophosphonic acids. Section 2 presents the role of amino acids in plants, which includes new insights and aspects of D-amino acids, metabolism and transport in soybean, changes during energy storage compound accumulation of microalgae, and determination of amino acids from natural compounds. Section 3 describes the chapters on methodologies and requirement of dietary amino acids for Japanese quails, laying hens, and finishing pigs. The final chapter identifies potential importance of glutathione S-transferase activity for generating resistance to triclabendazole in Fasciola hepatica.
Author: Chang Q Sun
Publisher: Springer
ISBN: 981138441X
Category : Science
Languages : en
Pages : 316
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Book Description
This book highlights the latest advances and outlines future trends in aqueous solvation studies from the perspective of hydrogen bond transition by charge injection, which reconciles the solvation dynamics, molecular nonbond interactions, and the extraordinary functionalities of various solutes on the solution bond network and properties. Focus is given on ionic and dipolar electrostatic polarization, O:H nonbond interaction, anti-HB and super-HB repulsion, and solute-solute interactions. Its target audience includes researchers, scientists, and engineers in chemistry, physics, surface and interface science, materials science and engineering.
Author: Hiroki Nakamura
Publisher: World Scientific
ISBN: 9814329789
Category : Science
Languages : en
Pages : 515
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Book Description
Nonadiabatic transition is a highly multidisciplinary concept and phenomenon, constituting a fundamental mechanism of state and phase changes in various dynamical processes of physics, chemistry and biology, such as molecular dynamics, energy relaxation, chemical reaction, and electron and proton transfer. Control of molecular processes by laser fields is also an example of time-dependent nonadiabatic transition. In this new edition, the original chapters are updated to facilitate enhanced understanding of the concept and applications. Three new chapters OCo comprehension of nonadiabatic chemical dynamics, control of chemical dynamics, and manifestation of molecular functions OCo are also added.
